Information card for entry 2241097

Structure parameters

• Chemical name: Tetrakis(μ~3~-2-{[1,1-bis(hydroxymethyl)-2-oxidoethyl]iminomethyl}-6-methoxyphenolato)tetrakis[aquacopper(II)]
• Formula: C48 H68 Cu4 N4 O24
• Calculated formula: C48 H68 Cu4 N4 O24
• SMILES: c12c(cccc1OC)C=[N]1[Cu]34(O2)[O]2(CC1(CO)CO)[Cu]156Oc7c(cccc7OC)C=[N]1C(C[O]35[Cu]135Oc7c(cccc7OC)CN1C(C[O]45[Cu]142Oc2c(cccc2OC)CN1C(C[O]634)(CO)CO)(CO)CO)(CO)CO.O.O.O.O
• Title of publication: Crystal structure of tetrakis(μ~3~-2-{[1,1-bis(hydroxymethyl)-2-oxidoethyl]iminomethyl}-6-methoxyphenolato)tetrakis[aquacopper(II)]: a redetermination at 200K
• Authors of publication: Buvaylo, Elena A.; Vassilyeva, Olga Yu.; Skelton, Brian W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1203 - 1206
• a: 18.7108 ± 0.0003 Å
• b: 18.7108 ± 0.0003 Å
• c: 15.38 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5384.45 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes